5EBK
Trypanothione reductase in complex with 6-(sec-butoxy)-2-((3-chlorophenyl)thio)pyrimidin-4-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-10-23 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 0.918 |
Spacegroup name | P 41 |
Unit cell lengths | 102.500, 102.500, 192.000 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.000 - 3.510 |
R-factor | 0.20951 |
Rwork | 0.208 |
R-free | 0.23324 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2jk6 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.427 |
Data reduction software | XDS |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0107) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.150 | 3.720 |
High resolution limit [Å] | 3.510 | 3.510 |
Rmerge | 0.200 | |
Number of reflections | 127631 | |
<I/σ(I)> | 8.16 | 1.72 |
Completeness [%] | 99.6 | 98.1 |
Redundancy | 5.12 | 5.04 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 294 | Ammonium sulphate, Lithium sulphate, Tris HCl |